Hi Greg, Thanks for your answer. After my post I got myself the Hanson et al. paper, and now understand better how the new algorithm works, and why there is no such thing as CIPRanks anymore.
I use the CIPRanks for prochirality assignment, and subsequently those assignments in NMR grouping (=which nuclei are chemically equivalent in NMR). Briefly, I check if the neighbors of a stereogenic center have two equal CIPRanks, manipulate one of those to have priority over the other and re-calculate the stereochemical label, which then reveals the pro-R/pro-S assignment. I think the new code can be modified to do something similar, basically answering the question "These branches of the graph have the same priority, but what would be the stereo label if they would not?". Anyway, I hope that the legacy CIPRank code is not going to be removed in the future, since the subsequent part of my NMR grouping code still involves CIPRank manipulations & re-ranking - this can't be avoided since finally I still need a global ranking to tell which nuclei are chemically equivalent. Happy holidays! Juuso On Fri, Dec 16, 2022 at 5:24 PM Greg Landrum <greg.land...@gmail.com> wrote: > Hi Juuso, > > No, the new code does not calculate those ranks. > There may be alternatives though; what are you interested in using the CIP > ranks for? > > -greg > > > On Thu, Dec 15, 2022 at 3:45 PM Juuso Lehtivarjo < > juuso.lehtiva...@gmail.com> wrote: > >> Hi, >> >> According to my tests with the new CIPLabeler, it seems that it does not >> store the CIP ranking to any property, such as the _CIPRank prop that was >> filled in the legacy AssignStereochemisty, am I correct? Is it possible to >> retrieve this information somehow? >> >> Cheers, >> Juuso >> _______________________________________________ >> Rdkit-discuss mailing list >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> >
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